4-(3-(3-CHLOROPHENYL)THIOUREIDO)-N-(5-METHYLISOXAZOL-3-YL)BENZENESULFONAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key LYDXXLGHMMRJGR-UHFFFAOYSA-N
Smiles Cc1onc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc(Cl)c3)cc2)c1
InChI
InChI=1S/C17H15ClN4O3S2/c1-11-9-16(21-25-11)22-27(23,24)15-7-5-13(6-8-15)19-17(26)20-14-4-2-3-12(18)10-14/h2-10H,1H3,(H,21,22)(H2,19,20,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H15ClN4O3S2
Molecular Weight 422.91
AlogP 4.66
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 136.72
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Isomerase
- 330 79600 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 330 79600 - -
Simian immunodeficiency virus
1000 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL489022
PubChem 25046022
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